6-[1-(6-carboxy-2-pyridinyl)-1-methoxypropyl]pyridine-2-carboxylic acid;hydrate

C16H18N2O6 — CID 139054175

IUPAC6-[1-(6-carboxy-2-pyridinyl)-1-methoxypropyl]pyridine-2-carboxylic acid;hydrate
SMILESCCC(OC)(c1cccc(C(=O)O)n1)c1cccc(C(=O)O)n1.O
InChIInChI=1S/C16H16N2O5.H2O/c1-3-16(23-2,12-8-4-6-10(17-12)14(19)20)13-9-5-7-11(18-13)15(21)22;/h4-9H,3H2,1-2H3,(H,19,20)(H,21,22);1H2
InChIKeyHITKFHXTVHKNCF-UHFFFAOYSA-N
MW334.33 g/mol
LogP1.35
Rot. Bonds6

About 6-[1-(6-carboxy-2-pyridinyl)-1-methoxypropyl]pyridine-2-carboxylic acid;hydrate

6-[1-(6-carboxy-2-pyridinyl)-1-methoxypropyl]pyridine-2-carboxylic acid;hydrate (PubChem CID 139054175) has the molecular formula C16H18N2O6 and a molecular weight of 334.33 g/mol. Its IUPAC name is 6-[1-(6-carboxy-2-pyridinyl)-1-methoxypropyl]pyridine-2-carboxylic acid;hydrate.

Molecular Properties

Compound Name6-[1-(6-carboxy-2-pyridinyl)-1-methoxypropyl]pyridine-2-carboxylic acid;hydrate
PubChem CID139054175
Molecular FormulaC16H18N2O6
Molecular Weight334.33 g/mol
Exact Mass334.12
IUPAC Name6-[1-(6-carboxy-2-pyridinyl)-1-methoxypropyl]pyridine-2-carboxylic acid;hydrate
SMILESCCC(OC)(c1cccc(C(=O)O)n1)c1cccc(C(=O)O)n1.O
InChIInChI=1S/C16H16N2O5.H2O/c1-3-16(23-2,12-8-4-6-10(17-12)14(19)20)13-9-5-7-11(18-13)15(21)22;/h4-9H,3H2,1-2H3,(H,19,20)(H,21,22);1H2
InChIKeyHITKFHXTVHKNCF-UHFFFAOYSA-N
XLogP1.35
TPSA141.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[1-(6-carboxy-2-pyridinyl)-1-methoxypropyl]pyridine-2-carboxylic acid;hydrate?
The IUPAC name of 6-[1-(6-carboxy-2-pyridinyl)-1-methoxypropyl]pyridine-2-carboxylic acid;hydrate (CID 139054175) is 6-[1-(6-carboxy-2-pyridinyl)-1-methoxypropyl]pyridine-2-carboxylic acid;hydrate.
What is the SMILES notation for 6-[1-(6-carboxy-2-pyridinyl)-1-methoxypropyl]pyridine-2-carboxylic acid;hydrate?
The canonical SMILES for 6-[1-(6-carboxy-2-pyridinyl)-1-methoxypropyl]pyridine-2-carboxylic acid;hydrate is CCC(OC)(c1cccc(C(=O)O)n1)c1cccc(C(=O)O)n1.O.
What is the InChIKey of 6-[1-(6-carboxy-2-pyridinyl)-1-methoxypropyl]pyridine-2-carboxylic acid;hydrate?
The InChIKey is HITKFHXTVHKNCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O5.H2O/c1-3-16(23-2,12-8-4-6-10(17-12)14(19)20)13-9-5-7-11(18-13)15(21)22;/h4-9H,3H2,1-2H3,(H,19,20)(H,21,22);1H2.
What are the key properties of 6-[1-(6-carboxy-2-pyridinyl)-1-methoxypropyl]pyridine-2-carboxylic acid;hydrate?
6-[1-(6-carboxy-2-pyridinyl)-1-methoxypropyl]pyridine-2-carboxylic acid;hydrate has a molecular weight of 334.33 g/mol, XLogP of 1.35, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(6-carboxy-2-pyridinyl)-1-methoxypropyl]pyridine-2-carboxylic acid;hydrate is sourced from PubChem (CID 139054175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).